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SrCrCoSb2H3O10

Alexandria ALEX

Alex-ID: agm006336964 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrCrCoSb2H3O10
Alex-ID
agm006336964
Elements
6
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.23
ų
Cell a
5.8034
Å
Cell b
5.9282
Å
Cell c
7.6854
Å
α angle
67.97
°
β angle
68.27
°
γ angle
69.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCrCoSb2H3O10
Sr
1.00 · 5.6%
Cr
1.00 · 5.6%
Co
1.00 · 5.6%
Sb
2.00 · 11.1%
H
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-1.8949
eV/atom
Corrected total energy
-120.0917
eV
Raw total energy
-109.1818
eV

Electronic Structure

Indirect band gap
1.6348
eV
Direct band gap
1.7435
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0279
μB

Additional Information

Prototype ID

ABCD2E3F10_3_spg1

Decomposition

CrCo4SbO8 Sr(SbO3)2 Cr2CoO4 Sr2Sb2O7 H2O

Computed at

2024-07-09 20:16:34.732587

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006336964).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006336964
data_agm006336964
_cell_length_a     5.80337
_cell_length_b     5.92823
_cell_length_c     7.68541
_cell_angle_alpha  67.97232
_cell_angle_beta   68.26550
_cell_angle_gamma  69.06298
_cell_volume       220.23250
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.99979 0.99785 0.00089 1.00000
  Cr1 Cr 0.00302 0.49337 0.49730 1.00000
  Co1 Co 0.48401 0.00332 0.49355 1.00000
  Sb1 Sb 0.41673 0.43457 0.77794 1.00000
  Sb2 Sb 0.58390 0.56130 0.22135 1.00000
  H1 H 0.81121 0.78750 0.74403 1.00000
  H2 H 0.17760 0.21153 0.27121 1.00000
  H3 H 0.96584 0.95371 0.53013 1.00000
  O1 O 0.31464 0.78840 0.74456 1.00000
  O2 O 0.78045 0.32268 0.74562 1.00000
  O3 O 0.68521 0.20771 0.25523 1.00000
  O4 O 0.21994 0.67894 0.25488 1.00000
  O5 O 0.31997 0.34278 0.60019 1.00000
  O6 O 0.68643 0.66128 0.39149 1.00000
  O7 O 0.24940 0.25326 0.02290 1.00000
  O8 O 0.74849 0.74328 0.97333 1.00000
  O9 O 0.85963 0.82344 0.59512 1.00000
  O10 O 0.13373 0.17508 0.41626 1.00000
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